11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione

C33H31NO3 — CID 71674050

IUPAC11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione
SMILESCCCOc1ccccc1N1C(=O)C23CC=CCC2(CC(=C(c2ccccc2)c2ccccc2)C3)C1=O
InChIInChI=1S/C33H31NO3/c1-2-21-37-28-18-10-9-17-27(28)34-30(35)32-19-11-12-20-33(32,31(34)36)23-26(22-32)29(24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-18H,2,19-23H2,1H3
InChIKeyCNIDGANKYGGSMD-UHFFFAOYSA-N
MW489.62 g/mol
LogP6.97
Rot. Bonds6

About 11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione

11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione (PubChem CID 71674050) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione.

Molecular Properties

Compound Name11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione
PubChem CID71674050
Molecular FormulaC33H31NO3
Molecular Weight489.62 g/mol
Exact Mass489.23
IUPAC Name11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione
SMILESCCCOc1ccccc1N1C(=O)C23CC=CCC2(CC(=C(c2ccccc2)c2ccccc2)C3)C1=O
InChIInChI=1S/C33H31NO3/c1-2-21-37-28-18-10-9-17-27(28)34-30(35)32-19-11-12-20-33(32,31(34)36)23-26(22-32)29(24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-18H,2,19-23H2,1H3
InChIKeyCNIDGANKYGGSMD-UHFFFAOYSA-N
XLogP6.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110581255
(3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one
CID 130415390
(1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione
CID 100866129
3-hydroxy-4-(4-methoxyphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110580995
3-(2,3-dihydroindol-1-yl)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110561521
phenyl-(2-propoxyphenyl)methanone
CID 15556308
1-(2-propoxyphenyl)pyrazole-4-carboxylic acid
CID 82365555
3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110574296
3-[1-(2-propoxyphenyl)triazol-4-yl]propanoic acid
CID 82369460
(15R,19S)-16,18-dioxo-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2177199
3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110595786
3-(2-methoxyphenyl)-4-piperidin-1-yl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110567397

Frequently Asked Questions

What is the IUPAC name of 11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione?
The IUPAC name of 11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione (CID 71674050) is 11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione.
What is the SMILES notation for 11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione?
The canonical SMILES for 11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione is CCCOc1ccccc1N1C(=O)C23CC=CCC2(CC(=C(c2ccccc2)c2ccccc2)C3)C1=O.
What is the InChIKey of 11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione?
The InChIKey is CNIDGANKYGGSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO3/c1-2-21-37-28-18-10-9-17-27(28)34-30(35)32-19-11-12-20-33(32,31(34)36)23-26(22-32)29(24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-18H,2,19-23H2,1H3.
What are the key properties of 11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione?
11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione has a molecular weight of 489.62 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzhydrylidene-8-(2-propoxyphenyl)-8-azatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione is sourced from PubChem (CID 71674050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).